Chem. Soc. Rev. How molecules stick together in organic crystals: weak intermolecular interactions

Tutorial Review

Article citation: Jack D. Dunitz, Chem. Soc. Rev., 2009, DOI: 10.1039/b822963p

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How molecules stick together in organic crystals: weak intermolecular interactions

Jack D. Dunitz and Angelo Gavezzotti

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This tutorial review introduces the fundamentals of intermolecular interactions in terms of the underlying physics and goes on to illustrate the most popular methods for the computer simulation of intermolecular interactions, from atom–atom potentials to ab initio methods, including intermediate, hybrid methods, with an appreciation of their relative merits and costs. Typical results are critically presented, culminating in the most difficult exercise of all, the computer prediction of crystal structures. Perspectives on our present and future ability to understand and exploit intermolecular interactions are given.